4EZ1
 
 | | Crystal structure of acetylcholine binding protein (AChBP) from Aplysia Californica in complex with alpha-conotoxin BuIA | | Descriptor: | Alpha-conotoxin BuIA, MANGANESE (II) ION, Soluble acetylcholine receptor | | Authors: | Talley, T.T, Reger, A.S, Kim, C, Sankaran, B, Ho, K, Taylor, P, McIntosh, J.M. | | Deposit date: | 2012-05-02 | | Release date: | 2013-05-08 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Pairwise interaction of alpha-conotoxin BuIA Pro6 with the beta subunit of nicotinic acetylcholine receptor
To be Published
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4FHI
 | | Development of synthetically accessible non-secosteroidal hybrid molecules combining vitamin D receptor agonism and histone deacetylase inhibition | | Descriptor: | N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide, SRC-1, Vitamin Nuclear Receptor | | Authors: | Fischer, J, Wang, T.T, Kaldre, D, Rochel, N, Moras, D, White, J.H, Gleason, J.L. | | Deposit date: | 2012-06-06 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Synthetically accessible non-secosteroidal hybrid molecules combining vitamin d receptor agonism and histone deacetylase inhibition.
Chem.Biol., 19, 2012
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4G2W
 | | Crystal structure of PDE5A in complex with its inhibitor | | Descriptor: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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4GG5
 | | Crystal structure of CMET in complex with novel inhibitor | | Descriptor: | 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine, Hepatocyte growth factor receptor | | Authors: | Liu, Q.F, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-08-05 | | Release date: | 2012-10-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.423 Å) | | Cite: | Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: Synthesis and SAR study as tyrosine kinase c-Met inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4G2Y
 | | Crystal structure of PDE5A complexed with its inhibitor | | Descriptor: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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3RFC
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3R5F
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4LO0
 | | Apo HA17-HA33 | | Descriptor: | HA-17, HA-33 | | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | | Deposit date: | 2013-07-12 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.055 Å) | | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity.
Plos Pathog., 9, 2013
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4LO2
 | | HA17-HA33-Lac | | Descriptor: | HA-17, HA-33, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | | Deposit date: | 2013-07-12 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity.
Plos Pathog., 9, 2013
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4LO4
 | | Apo HA-70 | | Descriptor: | CHLORIDE ION, HA-70 | | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | | Deposit date: | 2013-07-12 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.871 Å) | | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity.
Plos Pathog., 9, 2013
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4LO1
 | | HA17-HA33-Gal | | Descriptor: | HA-17, HA-33, beta-D-galactopyranose | | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | | Deposit date: | 2013-07-12 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity.
Plos Pathog., 9, 2013
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3SHZ
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | | Deposit date: | 2011-06-17 | | Release date: | 2011-08-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.449 Å) | | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
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3S48
 | | Human Alpha-Haemoglobin Complexed with the First NEAT Domain of IsdH from Staphylococcus aureus | | Descriptor: | Hemoglobin subunit alpha, Iron-regulated surface determinant protein H, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Kumar, K.K, Jacques, D.A, Caradoc-Davies, T.T, Guss, J.M, Gell, D.A. | | Deposit date: | 2011-05-19 | | Release date: | 2012-05-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | The structure of alpha-haemoglobin in complex with a haemoglobin-binding domain from Staphylococcus aureus reveals the elusive alpha-haemoglobin dimerization interface
ACTA CRYSTALLOGR.,SECT.F, 70, 2014
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3SHY
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | | Deposit date: | 2011-06-17 | | Release date: | 2011-08-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.647 Å) | | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
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3TIE
 | | Crystal structure of the vaccinia derived peptide A11R in complex with the murine MHC CLASS I H-2 KB | | Descriptor: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, K-B alpha chain, ... | | Authors: | Nguyen, T.T, Shen, Z.T, Stern, L.J. | | Deposit date: | 2011-08-20 | | Release date: | 2012-08-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Disparate epitopes mediating protective heterologous immunity to unrelated viruses share peptide-MHC structural features recognized by cross-reactive T cells.
J.Immunol., 191, 2013
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3TKN
 | | Structure of the Nup82-Nup159-Nup98 heterotrimer | | Descriptor: | Nucleoporin 98, Nucleoporin NUP159, Nucleoporin NUP82 | | Authors: | Stuwe, T.T, Hoelz, A. | | Deposit date: | 2011-08-28 | | Release date: | 2012-04-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Molecular basis for the anchoring of proto-oncoprotein nup98 to the cytoplasmic face of the nuclear pore complex.
J.Mol.Biol., 419, 2012
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4LO3
 | | HA17-HA33-LacNac | | Descriptor: | HA-17, HA-33, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose | | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | | Deposit date: | 2013-07-12 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.249 Å) | | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity.
Plos Pathog., 9, 2013
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4LO8
 | | HA70(D3)-HA17 | | Descriptor: | HA-17, HA-70 | | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | | Deposit date: | 2013-07-12 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity.
Plos Pathog., 9, 2013
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4ME6
 | | Crystal structure of D-alanine-D-alanine ligase A from Xanthomonas oryzae pathovar oryzae with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, D-alanine--D-alanine ligase, MAGNESIUM ION | | Authors: | Doan, T.T.N, Kim, J.K, Ahn, Y.J, Lee, B.M, Kang, L.W. | | Deposit date: | 2013-08-25 | | Release date: | 2014-02-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of d-alanine-d-alanine ligase from Xanthomonas oryzae pv. oryzae alone and in complex with nucleotides
Arch.Biochem.Biophys., 545C, 2014
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4OEW
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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3TPL
 | | APO Structure of BACE1 | | Descriptor: | Beta-secretase 1, CHLORIDE ION, SULFATE ION | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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3TPR
 | | Crystal structure of BACE1 complexed with an inhibitor | | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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4OEX
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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4OEJ
 | | Structure of membrane binding protein pleurotolysin B from Pleurotus ostreatus | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Dunstone, M.A, Caradoc-Davies, T.T, Whisstock, J.C, Law, R.H.P. | | Deposit date: | 2014-01-13 | | Release date: | 2015-02-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conformational Changes during Pore Formation by the Perforin-Related Protein Pleurotolysin.
Plos Biol., 13, 2015
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4LO6
 | | HA70-alpha2,6-SiaLC | | Descriptor: | CHLORIDE ION, HA-70, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose | | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | | Deposit date: | 2013-07-12 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity.
Plos Pathog., 9, 2013
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